Mrv0541 06191310192D          

 15 16  0  0  0  0            999 V2000
    7.2655   -3.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -3.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850   -3.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -4.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501   -3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150   -1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -5.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025   -1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021955

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N(C(=O)C=C1CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

> <INCHI_KEY>
JBJKAGOWIZGVTR-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.2252

> <EXACT_MASS>
204.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.35738992569093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.17206187700000014

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.785084559758712

> <JCHEM_PKA_STRONGEST_BASIC>
0.2209613040307593

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
57.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-1-methyl-2-phenylpyrazol-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Hydroxymethylantipyrine

> <CAS>
18125-49-0

> <TYPES>
PFAS

$$$$